Pharmaceutical companies and other life science R&D organizations routinely work with controlled substances, narcotics and psychotropic drugs, and must have adequate controls in place to meet the legislative requirements of the countries in which they operate. Today these organisations hold and dispense tens of millions of samples in highly automated processes making manual compliance activities impractical.

The increasing number of close analogues of illegal psychoactive substances in the black market has created a need for new policy solutions and using generic structures to cover a chemical space has become popular with legislators. Some countries legislation now captures a non-trivial amount of druggable chemical space, so it is vital to identify what is and is not controlled accurately.

Informatics solutions are required to transform legal wording into generic chemical structures, but the legal definitions cannot be represented in a trivial manner. Multiple core structures result in multiple Markush definitions that must be combined programmatically. The controlled substance compliance expert community has catalysed the development of systems that can automatically identify controlled substances in a compound collection using these definitions.